CID 13353973

96122-32-6

Structural Information

Molecular Formula
C23H30N2O2S
SMILES
CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2OCCN4CCN(CC4)CCO
InChI
InChI=1S/C23H30N2O2S/c1-18-6-7-22-21(16-18)23(20-5-3-2-4-19(20)17-28-22)27-15-13-25-10-8-24(9-11-25)12-14-26/h2-7,16,23,26H,8-15,17H2,1H3
InChIKey
NYZCWGYUSYENKK-UHFFFAOYSA-N
Compound name
2-[4-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2028 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21008 196.5
[M+Na]+ 421.19202 207.5
[M+NH4]+ 416.23662 204.1
[M+K]+ 437.16596 198.1
[M-H]- 397.19552 200.4
[M+Na-2H]- 419.17747 200.8
[M]+ 398.20225 199.7
[M]- 398.20335 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.